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ASINEX-ZINC00335858

 MMsINC code: MMs00120331
Type: Neutral
Formula: C13H7NO4
SMILES:   O=C1NC(=O)c2c3c1ccc(c3ccc2)C(O)=O
InChI:   InChI=1/C13H7NO4/c15-11-8-3-1-2-6-7(13(17)18)4-5-9(10(6)8)12(16)14-11/h1-5H,(H,17,18)(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.202 g/mol  logS: -3.888  SlogP: 1.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000217183  Sterimol/B1: 2.10133  Sterimol/B2: 2.11693  Sterimol/B3: 2.55102
  Sterimol/B4: 7.55458  Sterimol/L: 12.1818 
 
 Surface and Volume Properties
  Accessible surface: 393.269  Positive charged surface: 198.007  Negative charged surface: 184.191  Volume: 202.875
  Hydrophobic surface: 189.025  Hydrophilic surface: 204.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00120332
ASINEX-ZINC00335858